Update deep_pot.py

Signed-off-by: Anchor Yu <[email protected]>
deepmodeling · Oct 5, 2024 · 40135ec · 40135ec
1 parent deb13c3
commit 40135ec
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/deepmd/infer/deep_pot.py b/deepmd/infer/deep_pot.py
@@ -184,6 +184,8 @@ def eval(
         atomic_virial
             The atomic virial of the system, in shape (nframes, natoms, 9). Only returned
             when atomic is True.
+        hessian
+            The Hessian matrix of the system, in shape (nframes, 3 * natoms, 3 * natoms). Returned when available.
         """
         # This method has been used by:
         # documentation python.md
@@ -234,14 +236,12 @@ def eval(
                 virial,
                 atomic_energy,
                 atomic_virial,
-                # hessian,
             )
         else:
             result = (
                 energy,
                 force,
                 virial,
-                # hessian,
             )
         if self.deep_eval.get_has_spin():
             force_mag = results["energy_derv_r_mag"].reshape(nframes, natoms, 3)